Atazanavir Sulfate - ≥98% , Human immunodeficiency virus type 1 protease inhibitor, CAS No.229975-97-7, Human immunodeficiency virus type 1 protease inhibitor

CAS: 229975-97-7 Cat. No.: A129321 Molecular Weight: 802.93 EC Number: 620-495-2 PubChem CID: 158550

GRADE & PURITY ≥98%

Synonyms

ATAZANAVIR SO4 [VANDF] | ATAZANAVIR SULFATE [USP-RS] | Q27114238 | Reyataz | AMY36999 | SCHEMBL341700 | ATAZANAVIR SULFATE [WHO-DD] | Atazanavir sulphate | ATAZANAVIRI SULFAS [WHO-IP LATIN] | EVOTAZ COMPONENT ATAZANAVIR SULFATE | methyl N-[(2S)-1-[2-[(2S,

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Atazanavir is a HIV protease inhibitor with Ki of 2.66 nM.
A sulfate salt form of atazanavir that is an highly potent HIV-1 protease inhibitor.

Specifications

Synonyms

ATAZANAVIR SO4 [VANDF] | ATAZANAVIR SULFATE [USP-RS] | Q27114238 | Reyataz | AMY36999 | SCHEMBL341700 | ATAZANAVIR SULFATE [WHO-DD] | Atazanavir sulphate | ATAZANAVIRI SULFAS [WHO-IP LATIN] | EVOTAZ COMPONENT ATAZANAVIR SULFATE | methyl N-[(2S)-1-[2-[(2S,

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Atazanavir sulfate is a sulfate salt form of atazanavir that is an highly potent HIV-1 protease inhibitor. Has shown to be generally more potent than the five currently approved HIV-1 Prt inhibitors. Atazanavir (BMS-232632) inhibited the proteolytic cleav

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Human immunodeficiency virus type 1 protease inhibitor

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504757429
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757429
• Canonical Smiles: CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC.OS(=O)(=O)O
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;sulfuric acid
• InChIKey: DQSGVVGOPRWTKI-QVFAWCHISA-N
• INCHI: 1S/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1
• Isomeric SMILES: CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC.OS(=O)(=O)O
• PubChem CID: 158550
• Molecular Weight: 802.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Alpha amino acid amides Phenylpyridines Phenylbutylamines Amphetamines and derivatives Organic sulfuric acids N-acyl amines Heteroaromatic compounds Methylcarbamates Secondary carboxylic acid amides Secondary alcohols Carboxylic acid hydrazides Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - 2-phenylpyridine - Phenylbutylamine - Amphetamine or derivatives - Sulfuric acid - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Pyridine - Benzenoid - Fatty acyl - Carbamic acid ester - Heteroaromatic compound - Organic sulfuric acid or derivatives - Methylcarbamate - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Carboxylic acid hydrazide - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Alcohol - Organopnictogen compound - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: organic sulfate salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (4-5 mg/ml), and methanol.
• Sensitivity: Air Sensitive,Heat Sensitive
• Molecular Weight: 802.900 g/mol
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 18
• Exact Mass: 802.357 Da
• Monoisotopic Mass: 802.357 Da
• Topological Polar Surface Area: 254.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3